[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate

C14H23NO4 — CID 11369222

IUPAC[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CC=CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-10(16)18-12-8-6-5-7-11(9-12)15-13(17)19-14(2,3)4/h5-6,11-12H,7-9H2,1-4H3,(H,15,17)/t11-,12-/m0/s1
InChIKeyGDNZQSMCTSWWOH-RYUDHWBXSA-N
MW269.34 g/mol
LogP2.55
Rot. Bonds2

About [(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate

[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate (PubChem CID 11369222) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate
PubChem CID11369222
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CC=CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-10(16)18-12-8-6-5-7-11(9-12)15-13(17)19-14(2,3)4/h5-6,11-12H,7-9H2,1-4H3,(H,15,17)/t11-,12-/m0/s1
InChIKeyGDNZQSMCTSWWOH-RYUDHWBXSA-N
XLogP2.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] acetate
CID 141204267
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-(3-prop-1-en-2-yloxycyclobutyl)carbamate
CID 163950000
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-[3-(3-hydroxypropoxy)cyclobutyl]carbamate
CID 146599452
tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
CID 15768172
tert-butyl N-(3-sulfinooxycyclobutyl)carbamate
CID 146249113
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-[3-(tert-butylamino)cyclobutyl]carbamate
CID 134462413
tert-butyl N-[3-hydroxy-4-(2-hydroxypropan-2-yloxy)cyclopentyl]carbamate
CID 123706193
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyacetate
CID 138696066
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate?
The IUPAC name of [(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate (CID 11369222) is [(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate?
The canonical SMILES for [(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate is CC(=O)O[C@H]1CC=CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate?
The InChIKey is GDNZQSMCTSWWOH-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10(16)18-12-8-6-5-7-11(9-12)15-13(17)19-14(2,3)4/h5-6,11-12H,7-9H2,1-4H3,(H,15,17)/t11-,12-/m0/s1.
What are the key properties of [(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate?
[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate has a molecular weight of 269.34 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohept-3-en-1-yl] acetate is sourced from PubChem (CID 11369222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).